5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C43H40BrFN8O6S3 — CID 123714672

IUPAC5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4nc5c(s4)CCCN5Cc4nc(OC)c(-c5nc6c(s5)CCCN6)cc4Br)c3)cc12
InChIInChI=1S/C43H40BrFN8O6S3/c1-46-39(54)35-26-17-25(31(52(2)62(5,55)56)19-32(26)59-36(35)22-10-12-24(45)13-11-22)23-16-27(40(57-3)48-20-23)43-51-38-34(61-43)9-7-15-53(38)21-30-29(44)18-28(41(49-30)58-4)42-50-37-33(60-42)8-6-14-47-37/h10-13,16-20,47H,6-9,14-15,21H2,1-5H3,(H,46,54)
InChIKeyOOIRFDYPPMFXAA-UHFFFAOYSA-N
MW959.95 g/mol
LogP8.79
Rot. Bonds11

About 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123714672) has the molecular formula C43H40BrFN8O6S3 and a molecular weight of 959.95 g/mol. Its IUPAC name is 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID123714672
Molecular FormulaC43H40BrFN8O6S3
Molecular Weight959.95 g/mol
Exact Mass958.14
IUPAC Name5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4nc5c(s4)CCCN5Cc4nc(OC)c(-c5nc6c(s5)CCCN6)cc4Br)c3)cc12
InChIInChI=1S/C43H40BrFN8O6S3/c1-46-39(54)35-26-17-25(31(52(2)62(5,55)56)19-32(26)59-36(35)22-10-12-24(45)13-11-22)23-16-27(40(57-3)48-20-23)43-51-38-34(61-43)9-7-15-53(38)21-30-29(44)18-28(41(49-30)58-4)42-50-37-33(60-42)8-6-14-47-37/h10-13,16-20,47H,6-9,14-15,21H2,1-5H3,(H,46,54)
InChIKeyOOIRFDYPPMFXAA-UHFFFAOYSA-N
XLogP8.79
TPSA164.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.95
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123714672) is 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OC)c(-c4nc5c(s4)CCCN5Cc4nc(OC)c(-c5nc6c(s5)CCCN6)cc4Br)c3)cc12.
What is the InChIKey of 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is OOIRFDYPPMFXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40BrFN8O6S3/c1-46-39(54)35-26-17-25(31(52(2)62(5,55)56)19-32(26)59-36(35)22-10-12-24(45)13-11-22)23-16-27(40(57-3)48-20-23)43-51-38-34(61-43)9-7-15-53(38)21-30-29(44)18-28(41(49-30)58-4)42-50-37-33(60-42)8-6-14-47-37/h10-13,16-20,47H,6-9,14-15,21H2,1-5H3,(H,46,54).
What are the key properties of 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 959.95 g/mol, XLogP of 8.79, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[[3-bromo-6-methoxy-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]methyl]-6,7-dihydro-5H-[1,3]thiazolo[4,5-b]pyridin-2-yl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123714672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).